Prediction of s ± -Wave Superconductivity Enhanced by Electronic Doping in Trilayer Nickelates La 4 Ni 3 O 10 under Pressure

Zhang, Yang; Lin, Ling-Fang; Moreo, Adriana; Maier, Thomas A.; Dagotto, Elbio

doi:10.1103/physrevlett.133.136001

Prediction of s ± -Wave Superconductivity Enhanced by Electronic Doping in Trilayer Nickelates La 4 Ni 3 O 10 under Pressure

Journal Article · Mon Sep 23 00:00:00 EDT 2024 · Physical Review Letters

DOI:https://doi.org/10.1103/physrevlett.133.136001· OSTI ID:2474764

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Univ. of Tennessee, Knoxville, TN (United States)
Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Motivated by the recently reported signatures of superconductivity in trilayer La₄⁢Ni₃⁢O₁₀ under pressure, here we comprehensively study this system using ab initio and random-phase approximation techniques. Without electronic interactions, the Ni d_3z²–r² orbitals show a bonding-antibonding and nonbonding splitting behavior via the O p_z orbitals inducing a “trimer” lattice in La_4⁢Ni₃⁢O₁₀, analogous to the dimers of La₃⁢Ni₂⁢O₇. The Fermi surface consists of three electron sheets with mixed e_g orbitals, and a hole and an electron pocket made up of the d_{3⁢z²–r²} orbital, suggesting a Ni two-orbital minimum model. In addition, we find that superconducting pairing is induced in the s^±-wave channel due to partial nesting between the M = (π,π) centered pockets and portions of the Fermi surface centered at the Γ = (0,0) point. With changing electronic density n, the s^± instability remains leading and its pairing strength shows a domelike behavior with a maximum around n = 4.2 ( ~6.7% electron doping). The superconducting instability disappears at the same electronic density as that in the new 1313 stacking La₃⁢Ni₂⁢O₇, correlated with the vanishing of the hole pocket that arises from the trilayer sublattice, suggesting that the high-T_c superconductivity of La_3⁢Ni₂⁢O₇ does not originate from a trilayer and monolayer structure. Furthermore, we confirm the experimentally proposed spin state in La₄⁢Ni₃⁢O₁₀ with an in-plane (π, π) order and antiferromagnetic coupling between the top and bottom Ni layers, and spin zero in the middle layer.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 2474764

Alternate ID(s):: OSTI ID: 2473517

Journal Information:: Physical Review Letters, Journal Name: Physical Review Letters Journal Issue: 13 Vol. 133; ISSN 0031-9007

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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